(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

C19H16N4O — CID 166512978

IUPAC(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C/c1c[nH]c2ncccc12)c1ccccc1
InChIInChI=1S/C19H16N4O/c1-13(14-6-3-2-4-7-14)23-19(24)15(11-20)10-16-12-22-18-17(16)8-5-9-21-18/h2-10,12-13H,1H3,(H,21,22)(H,23,24)/b15-10+/t13-/m1/s1
InChIKeyRHEBMKWKGRRIQS-QQFZQELXSA-N
MW316.36 g/mol
LogP3.35
Rot. Bonds4

About (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide

(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (PubChem CID 166512978) has the molecular formula C19H16N4O and a molecular weight of 316.36 g/mol. Its IUPAC name is (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
PubChem CID166512978
Molecular FormulaC19H16N4O
Molecular Weight316.36 g/mol
Exact Mass316.13
IUPAC Name(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
SMILESC[C@@H](NC(=O)/C(C#N)=C/c1c[nH]c2ncccc12)c1ccccc1
InChIInChI=1S/C19H16N4O/c1-13(14-6-3-2-4-7-14)23-19(24)15(11-20)10-16-12-22-18-17(16)8-5-9-21-18/h2-10,12-13H,1H3,(H,21,22)(H,23,24)/b15-10+/t13-/m1/s1
InChIKeyRHEBMKWKGRRIQS-QQFZQELXSA-N
XLogP3.35
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-[1-(3-fluorophenyl)ethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 170983152
(E)-2-cyano-N-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 5427071
(E)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enoic acid
CID 119053850
2-cyano-3-(2-fluoro-3-pyridinyl)-N-(1-phenylethyl)prop-2-enamide
CID 66990675
(E)-3-(2-bromo-3-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 24769525
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
3-(3-bromo-4-pyridinyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 66990234
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508
(E)-N-(4-chlorophenyl)-2-cyano-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859436
(E)-2-cyano-N-cyclohexyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 6859437
(Z)-2-cyano-3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 99822584
(E)-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 51048705

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide (CID 166512978) is (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is C[C@@H](NC(=O)/C(C#N)=C/c1c[nH]c2ncccc12)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is RHEBMKWKGRRIQS-QQFZQELXSA-N. The full InChI is InChI=1S/C19H16N4O/c1-13(14-6-3-2-4-7-14)23-19(24)15(11-20)10-16-12-22-18-17(16)8-5-9-21-18/h2-10,12-13H,1H3,(H,21,22)(H,23,24)/b15-10+/t13-/m1/s1.
What are the key properties of (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide?
(E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 316.36 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(1R)-1-phenylethyl]-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 166512978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).